xvEPA
United States
Environmental Protection
Agency
Exposure Data and Gap-filling Methods
Katherine Phillips
U.S. EPA, Office of Research and Development, Center for Computational Toxicology and Exposure
Office of Research and Development
Center for Computational Toxicology and Exposure
https://orcid.org/0000-0001-5703-0698
-------
SEPA
United States
Environmental Protection
Agency
Disclaimer: The views expressed in
this presentation are those of the
authors and do not necessarily reflect
the views or policies of the U.S.
Environmental Protection Agency.
Office of Research and Development
Center for Computational Toxicology and Exposure
-------
Acknowledgements
United States
Environmental Protection
Agency
EPA, Office of Research and Development
Current
Alex Chao (ORISE)
Kathie Dionisio
Chris Grulke
Kristin Isaacs
Brian Meyer (SEE)
Paul Price
Ann Richard
Jon Sobus
Rusty Thomas
Barbara Wetmore
John Wambaugh
Antony Williams
Former
Derya Biryol (ORISE)
Risa Sayre (ORISE)
Andrew McEachran (ORISE)
NIEHS, Clinical Research Unit
Stavros Garantziotis
Rebecca Church
Annette Rice
Southwest Research Institute
Kristin Favela
Alice Yau
Summit Toxicology
Lisa Ay I ward
ICF International
Tao Hong
Office of Research and Development
Center for Computational Toxicology and Exposure
-------
s CDA
Information Required for Exposure Estimations
United States
Environmental Protection
Agency
Waste
Other Industry
USE
and
RELEASE
Provides critical
exposure pathway
information
Ecological
Flora and Fauna
Direct Use
(e.g., surface cleaner)
Residential Use
(e.g. ,flo
°nng) Occupati<
Use
MEDIA
Indoor Air, Dust, Surfaces
EXPOSURE
(MEDIA + RECEPTOR)
RECEPTOR
Human
Consumer
Products and
Durable Goods
Food
Drinking
Water
Outdoor Air, Soil, Surface
and Ground Water
Ecoioc
Environmental
Release
jar-Field
>irect
Near-Field
Indirect
Chemical Manufacturing and Processing
Office of Research and Development
Center for Computational Toxicology and Exposure
Slide from Kristin Isaacs
-------
&EPA
United States
Environmental Protection
Agency
Information Required for Exposure Estimations
Provides critical
exposure pathway
information
Dii
{e.g., surfac
MEDIA
EXPOSURE
(MEDIA + RECEPTOR)
I
Consumer
Other Indust
Getting the required
information can be
challenging
Ml —I
Chemical Manufacturing and Processing
Environmental
Release
a/
or Air, Soil, Surface
J Ground Water
Ecoloaical
91
RECEPTOR
Human
Ecological
Flora and Fauna
Office of Research and Development
Center for Computational Toxicology and Exposure
Slide from Kristin Isaacs
-------
&EPA
United States
Environmental Protection
Agency
Chemical Product Categories Database (CPCat)
CPCat
ELSEVIER
Contents lists available at Science Direct
Toxicology Reports
journal homepage: www.elsevier.com/locate/toxrep
toxicology
reports
Exploring consumer exposure pathways and patterns of use
for chemicals in the environment
Kathie L. Dionisio1, Alicia M. Frameb l, Michael-Rock Goldsmith32,
John F. Wambaughb, Alan Liddellc-3, Tommy Catheyd, Doris Smithb,
James Vailb, Alexi S. Ernstoff', Peter Fantke'% Olivier Jollietf,
Richard S.Judsonb-*
(D
CrossMark
Broad categorization of chemical use
• Functional use
• Therapeutic use
• Consumer product based use
• Industrial process use
Office of Research and Development
Center for Computational Toxicology and Exposure
-------
&EPA
United States
Environmental Protection
Agency
Chemical Products Chemical Profiles Database (CP<
CPCat
CPCPdb
ELSEVIER
Contents lists available at ScienceDirect
Food and Chemical Toxicology
journal homepage: www.elsevier.com/locate/foodchemtox
Development of a consumer product ingredient database for chemical (BYo™
exposure screening and prioritization
M.-R. Goldsmith •'¦*, CM. GrulkeR.D. Brooksb, T.R. Transue c, Y.M. Tan 3, A. Frame 3-c, P.P. Egeghya,
R. Edwards'1, D.T. Chang3, R. Tomero-Veleza, K. Isaacs3, A. Wang ac, J. Johnsona, K. Holm3, M. Reich',
J. Mitchell8, DA. Vallero3, L Phillips3, M. Phillips J.F. Wambaugh , R.S. Judson3,
T.J. Buckleya. C.C Dary3
MSDS-based composition information
• Includes range of reported weight
fraction
• Provides quantitative input to
consumer exposure models
Office of Research and Development
Center for Computational Toxicology and Exposure
-------
CPCat
CPCPdb
Ingredient
Lists
Consumer product chemical weight fractions from
ingredient lists
Kristin IC Isaacs1, Katherine A. Phillips1, Derya Biryol1,2, Kathie L Dionisio1 and Paul S. Price1
&EPA
United States
Environmental Protection
Agency
Consumer Product Ingredient Lists
Journal of Exposure Science and Environmental Epidemiology (2017) 00! 1-7
© 2017 Nature America, Inc. part of Springer Nature. All rights reserved 1559-0631/17
wwwjiature.com/jes
ORIGINAL ARTICLE
Ingredient Lists
• Reported ingredients
• Predicted weight fractions
based on structured
reporting rules
Office of Research and Development
Center for Computational Toxicology and Exposure
-------
n>EPA
United States
Environmental Protection
Agency
Chemical Functional Use
CPCat
CPCPdb
Ingredient
Lists
Functional
Use Data
Office of Research and Development
Center for Computational Toxicology and Exposure
ELSEVIER
Contents lists available at ScienceDirect
Toxicology Reports
journal homepage: www.elsevier.com/locate/toxrep
Characterization and prediction of chemical functions and weight
fractions in consumer products
Kristin K. Isaacs'1*, Michael-Rock Goldsmith b1, Peter Egeghy1, Katherine Phillipsc,
Raina Brooksd,Tao HongL, John F. Wambauglr
Green Chemistry
(D
CrossMark
PAPER
ROYAL SOCIETY
OF CHEMISTRY
View Article Online
View Journal | View Issue
(D
CrossMark High-throughput screening of chemicals as
functional substitutes using structure-based
Cite this: Green Chem, 2017,19, .
">63 classification modelsf
Katherine A. Phillips,*4'1 John F- Wambaugh.b Christopher M. Grulke,b
Kathie L. Dionisio11 and Kristin K. Isaacs^
Categorization by functional use
• Reported functional use
• Harmonized functional use
• Predicted functional uses based on
structure
-------
&EPA
United States
Environmental Protection
Agency
Suspect Screening/Non-targeted Analysis Data
CPCat
CPCPdb
Ingredient
Lists
Functional
Use Data
Measured
Data
OQU
Tj Cite This: Environ. Sd. Technot. 2018, 52. 3125-3135
pubsjcs.org/est
Suspect Screening Analysis of Chemicals in Consumer Products
(Catherine A Phillips,' Alice Yau,1 Kristin A. Favela," Kristin K. Isaacs, Andrew McEachran,'"
Christopher Gmlke," Ann M. Richard," Antony J. Williams," Jon R. Sobus, Russell S. Thomas,"
and John F. Wambaugh* "
Measurement of chemicals in consumer products
• Estimates of weight fractions from measurements
• Confirmed presence
• Tentative identification
Office of Research and Development
Center for Computational Toxicology and Exposure
-------
&EPA
United States
Environmental Protection
Agency
The Chemicals and Products Database
CPCat
CPCPdb
Ingredient
Lists
Chemical and Products Database
Functional
Use Data
SCIENTIFIC DATA
llOllo
Of 11loi
V,0,v»"p«.
open | Data Descriptor: The Chemical and
Products Database, a resource for
exposure-relevant data on
chemicals in consumer products
Received; 16 October 2017
Accepted: 30 April 2018
Published: 10 July 2018
Kathie L. Dionisio1, Katherine Phillips1, Paul S. Price1, Christopher M. Grulke2,
Antony Williams2, Derya Biryol1'3, Tao Hong* & Kristin K. Isaacs1
Measured
Data
Organization of many separate, but related, data sets
nto a single, publicly accessible and searchable
database.
Office of Research and Development
Center for Computational Toxicology and Exposure
-------
&EPA
United States
Environmental Protection
Agency
The Chemicals and Products Database
CPCat
CPCPdb
Ingredient
Lists
Chemical and Products Database
Functional
Use Data
*
Multi-media
Data
Measured
Data
Multi-media Data
• contains data on which chemicals
have previously been identified in
targeted studies in specific media
• data is collected and reviewed from
published studies and will be added
to future versions of CPDat
Office of Research and Development
Center for Computational Toxicology and Exposure
-------
n>EPA
United States
Environmental Protection
Agency
Quantitative
CPCat
CPCPdb
Ingredient
Lists
Chemica and Products Database
Functional
Use Data
Measured
Data
Office of Research and Development
Center for Computational Toxicology and Exposure
Colorants
Phillips et al., Green Chem., 2016
Structure-Use Relationships (QSURs)
liq. sys.
additive
[ rubber I
[additive
I adhesion I
| promoter |
[antimicrobial)
[antioxidant]
| antistatic
| agent
[catalyst] j chelator]
| emollient}
[crosslinkerl
[emulsifierl
Catalysts
[emulsion]
[stabilizer]
I film
forming
| agent |
[flavorant]
Ifoam boost.
| agent
[foamei
jmasking!
1 Aagent^ |
Ihair
conditioner j"
I heat j
|stabilizer|
lubricating]
agent |
humectant
| perfumer |
[pH stabilizer]
[ organic I
|pigment|
[oxidizer!
[photoinitiator|
isticizer]
Crosslinkers
[preservative]
[reducer]
[rheology]
I modifier I
skin I
|protectant |
|solvent]
|ubiquitous|
[surfactant]
[UV absorber]
[vise, control.
| AagentA
| wetting |
| agent |
[whitenerl
Standard Deviation ¦¦ Y-randomization Error
Missclassification Error I I 5-fold Cross Validation Error
-------
n>EPA
United States
Environmental Protection
Agency
Ingredient Weight Fraction Prediction
CPCat
CPCPdb
Ingredient
Lists
Chemica and Products Database
Functional
Use Data
Measured
Data
c
o
u
ra
U)
"aj
0.0 -L-
Office of Research and Development
Center for Computational Toxicology and Exposure
1,000
t ucl
Median 0.100
c
o
o
r
Shape of X
¦ Urwform
# Symmetnc Tnangl*
A High weighted Triangle
\7 MSOS
\ 7
Ingredient Rank
Isaacs et al.,J. Exposure Sci. Environ. Epidemiol., 2017
-------
&EPA
United States
Environmental Protection
Agency
CPDat aids Exposure Forecasting
CPCat
CPCPdb
Ingredient
Lists
Chemical and Products Database
Functional
Use Data
Measured
Data
Consumer Product
Chemical
Compositions
SHEDS-HT
Probabilistic
Exposure
Model
Consumer
Product Use
Patterns
Indexed by
Category
Indexed
by CAS
Indexed by
CAS and
Category
Scenarios File
(Scenarios/Routes
Parameterized by
Chemical)
Indoor
Fugacity
Module
Chemical
Properties
Population
Module
Food and Drinking
Water
Concentrations^
Indirect "
Exposure
Module
f _ . \
Direct
Exposure
..Modules,
f N
Dietary
Exposure
t Module ,
Exposure Aggregation, Dermal
Removal Processes, and Intake Dose
OCan be updated as more
information
becomes available
Census Data
Activity Diaries
Food/Water
Diaries
Exposure Factors
o
Distributions of
Predicted Exposures
and Intake Doses
Office of Research and Development
Center for Computational Toxicology and Exposure
Isaacs et al., Environ. Sci. & Tech., 2014
-------
&EPA
United States
Environmental Protection
Agency
Access to CPDat
CPCat
CPCPdb
Ingredient
Lists
Chemical and Products Database
Functional
Use Data
Measured
Data
Office of Research and Development
Center for Computational Toxicology and Exposure
s
m
Conned Ml
https://comptox.epa.qov/dashboard
-------
n>EPA
United States
Environmental Protection
Agency
SSA Consumer Product Pilot Study
Details:
• GC X GC/TOF-MS
• 100 Consumer Products across 20
product categories
Only a small number of potential
identifications get confirmed, the rest
remain tentative identifications
It is time consuming and expensive to
get ali standards for confirmation
Challenge persists: How can we start to
make sense of all the tentative
identifications?
119
Confirmed
Chemicals
732
Tentative
Chemicals
¦ iii r, i k ij I, —j | m , I fc
• •ill irT Trior, 'iii nc«»iT
• l l l *iTT «w!Ti
mtse : 358
997 Tentative
Chemical Class
Identifications
Office of Research and Development
Center for Computational Toxicology and Exposure
-4
Schymanski Confirmation Codes
Confirmed = Level 1
Tentative = Level 3a
Tentative Chemical Class = Level 3b
-2
0 2
logio (/jg/g)
¦
4
TO c (O
U o-o
CC a;
_ a>
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Product Category
0S: Cotton Clothing
I I Vinyl Upholstery
Carpet Padding
ooc Plastic Children's Toy
m Cereal
ffffi Fabric Upholstery
•005 Shampoo
q°0°c Shower Curtain
¦ Air Freshener
Joq! Shaving Cream
|§j§ Deodorant
Y7\ Indoor House Paint
'//. Glass Cleaner
Sunscreen
Sv?l Baby Soap
ZZa Hand Soap
| Skin Lotion
E3 Carpet
Y7A Lipstick
Toothpaste
Phillips et al., Environ. Sci. & Tech., 2017
-------
n>EPA
United States
Environmental Protection
Agency
Comparing Identifications to Known Data
Articles
SSA/NTA tells us we may have
many compounds in these
products
CPDat tells us the compounds are
not intentionally added to the
products
How do we tell which of these
"unknown" chemicals should be
there?
Confirmed or tentative
chemical identification
Chemicals known to be
in consumer products
Formulations
Foods
i
i
250
200 150 100
Unique Chemicals
50
Carpet
Carpet Padding
Cotton Clothing
Fabric Upholstery
Shower Curtain
Vinyl Upholstery
Plastic Children's Toy
Lipstick
Toothpaste
Sunscreen
Indoor House Paint
Shaving Cream
Hand Soap
Skin Lotion
Baby Soap
Deodorant
Shampoo
Glass Cleaner
Air Freshener
Cereal
l-h
i—
-m-
—M I
0 2
logio(Mg/g)
Office of Research and Development
Center for Computational Toxicology and Exposure
Phillips et al., Environ. Sci. & Tech., 2017
-------
&EPA
United States
Environmental Protection
Agency
QSURs may help make sense of the rest
Using functional use
we can start to gather
information on the
tentative compounds
Where there is no
reported use, we can
predict what a
compound may be
doing
120 n
100
CO
.9 80
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6 60
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Carpet
Fabric Upholstery
Shower Curtain
Vinyl Upholstery
Carpet Padding
Cotton Clothing
Plastic Children's's Toy
Lipstick
Toothpaste
Skin Lotion
Hand Soap
Sunscreen
Indoor House Paint
Baby Soap
Deodorant
Shampoo
Shaving Cream
Glass Cleaner
Air Freshener
Cereal
Articles
Formulations
Foods
0 100 200 300
Unique Chemicals
Tentative Identification from SSA
Found in FUse
Novel Predicted Function
Reported Chemical Function
Office of Research and Development
Center for Computational Toxicology and Exposure
Phillips et al., Environ. Sci. & Tech., 2017
-------
&EPA
United States
Environmental Protection
Agency
QSURs may help make sense of the rest
Using functional use
we can start to gather
information on the
tentative compounds
Where there is no
reported use, we can
predict what a
compound may be
doing
¦I ¦ III ¦
120 n
100
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Vinyl Upholstery
Carpet Padding
Cotton Clothing
Plastic Children's's Toy
Lipstick
Hand Soap
Toothpaste
Skin Lotion
Sunscreen
Indoor House Paint
Baby Soap
Deodorant
Shampoo
Shaving Cream
Glass Cleaner
Air Freshener
I II III III I lllllll |
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Cereal
Articles
Formulations
Foods
100 200 300
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Tentative Identification from SSA
Found in FUse
Novel Predicted Function
Reported Chemical Function
Office of Research and Development
Center for Computational Toxicology and Exposure
Phillips et al., Environ. Sci. & Tech., 2017
-------
&EPA
United States
Environmental Protection
Agency
QSURs may help make sense of the rest
II I III
Using functional use
we can start to gather
information on the
tentative compounds
Where there is no
reported use, we can
predict what a
compound may be
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Sunscreen
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I
Deodorant
Shampoo
Shaving Cream
Glass Cleaner
¦ ¦¦ ¦¦¦ iii i mini i
Air Freshener
Cereal
Articles
Formulations
Foods
¦
100 200 300
ue Chemicals
Tentative Identification from SSA
Found in FUse
Novel Predicted Function
Reported Chemical Function
Office of Research and Development
Center for Computational Toxicology and Exposure
Phillips et al., Environ. Sci. & Tech., 2017
-------
&EPA
United States
Environmental Protection
Agency
QSURs may help make sense of the rest
Using functional use
we can start to gather
information on the
tentative compounds
Where there is no
reported use, we can
predict what a
compound may be
doing
120 n
100
CO
.9 80
E
CD
6 60
CD
¦I 40
Z>
20
$8
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(/)
Predicted Functions
Technical Function
HI
Colorant
¦¦
Film Forming Agent
Fragrance
mu
Humectant
CZI
No Use
Plasticizer
Preservative
Solvent
Surfactant
a
UV Absorber
Reported Functions
c
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CD
Q.,5 f o p
s'il
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UJ
s i
i Articles
f
i
i
Formulations
Foods
:als
Tentative Identification from SSA
Found in FUse
Novel Predicted Function
Reported Chemical Function
Office of Research and Development
Center for Computational Toxicology and Exposure
Phillips et al., Environ. Sci. & Tech., 2017
-------
n>EPA
United States
Environmental Protection
Agency
CPDat Look-up of Chemical Concentrations
o
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LL
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10
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r= 0.53
¥
10 10"
SSA (GCxGC) Estimated WF
Product
• baby soap
• deodorant
• hand soap
• indoor house paint
• lipstick
• shampoo
• shaving cream
• skin lotion
• sunscreen
• toothpaste
0 20
R = 0.9
c 0.15
- 0 10
a. 3 05
CAS
• 118-56-9
• 118-60-5
• 131-57-7
0.01 0.02
SSA (GCxGC) Estimated WF
0.03
©
Cotton Clothing
r= 0.67 Carpet
Padding
Plastic Toys
10"'
SSA (GCxGC) Estimated WF
CAS
• 115-86-6
• 115-96-8
• 117-81-7
• 13674-84-5
• 13674-87-8
• 5436-43-1
• 84-66-2
• 84-74-2
Material Safety Data Sheets:
• Manufacturer only required to
report hazardous substances
• Reported over (typically) wide
range of weight fractions
• 37 CASRN-product matches
Active Ingredients:
—
• FDA requirement to report
known weight fraction
• All matches occurred in
sunscreens
• 3 CASRN-product matches
State of Washington Product
Testing Database:
• Targeted analysis looking for
specific chemicals
• 9 CASRN-product matches
Office of Research and Development
Center for Computational Toxicology and Exposure
Phillips et al., Environ. Sci. & Tech., 2017
-------
&EPA
United States
Environmental Protection
Agency
Survey of the Data
Details:
• GC x GC/TOF-MS
• 16 pooled blood samples
from NIEHS
• samples were 25 across
individuals
• 4 pooled samples exist for
each strata
Compounds expected to be in
serum are either endogenous
compounds or exogenous
compounds that would be
intentionally consumed
(pharmaceuticals or
food/nutrients)
120 Tentative
Chemical IDs
309 Tentative
Chemical Class IDs
Office of Research and Development
Center for Computational Toxicology and Exposure
icr3 io-1 io1
Expected to be
seen in serum
logio(jug/ml_)
-------
&EPA
United States
Environmental Protection
Agency
Commonly Occurring Chemicals
Tentative 10
Identifications
o-
2-(2-ethylhexyloxy)ethanol
benzothiazolone
carbonic acid, (4-methoxyphenyl)methyl methyl ester
benzene, l,3-bis(l,l-dimethylethyl)-
7,9-di-tert-butyl-l-oxaspiro(4,5)deca-6,9-diene-2,8-dione
(z)-3,4,4-trimethyl-5-oxo-2-hexenoic acid
naproxen methyl ester
camphorlactone
bicyclo[4.2.0]octan-7-one
2,4-di-tert-butylphenoi
cyciooctanone
methyl indol-3-ylacetate
6-methyiindan-4-oi
isobutyi 3-(perhydro-5-oxo-2-furyi)propionate
3-(5-oxotetrahydrofuran-2-yi)propanoic acid
cyclopentanone, 2-(2-methylpropylidene)-
(2-acetylphenyl)formamide
3-methyl-2-vinyimaleimide
Office of Research and Development
Center for Computational Toxicology and Exposure
# of Samples
12 3 4
0-^=[
o (]
3^>
Found in CPDat
Not Found in CPDat
10"
10"
10"
Compounds that were not
known pharmaceuticals,
foods, or nutrients and
were not endogenous
Compounds that occurred
in at least 4 of the 16
samples
log(jug/mL)
-------
&EPA
United States
Environmental Protection
Agency
Broad Chemical Categorizations
Tentative 10
Identifications
o-
2-(2-ethylhexyloxy)ethanol
benzothiazolone
carbonic acid, (4-methoxyphenyl)methyl methyl ester
benzene, l,3-bis(l,l-dimethylethyl)-
7,9-di-tert-butyl-l-oxaspiro(4,5)deca-6,9-diene-2,8-dione
(z)-3,4,4-trimethyl-5-oxo-2-hexenoic acid
naproxen methyl ester
camphorlactone
bicyclo[4.2.0]octan-7-one
2,4-di-tert-butylphenoi
cyciooctanone
methyl indol-3-ylacetate
6-methyiindan-4-oi
isobutyi 3-(perhydro-5-oxo-2-furyi)propionate
3-(5-oxotetrahydrofuran-2-yi)propanoic acid
cyclopentanone, 2-(2-methylpropylidene)-
(2-acetylphenyl)formamide
3-methyl-2-vinyimaleimide
Office of Research and Development
Center for Computational Toxicology and Exposure
# of Samples
¦
12 3 4
Chemical manufacturing
Arts and crafts
Home maintenance
Consumer Use
o^n
Found in CPDat
Not Found in CPDat
Industrial manufacturing
Surface treatments
Manufacturing
Fuel
Personal care
Toys
log(jug/mL)
-------
&EPA
United States
Environmental Protection
Agency
Tentatively Identified from Consumer Products SSA
Tentative 10
Identifications
o-
2-(2-ethylhexyloxy)ethanol
benzothiazolone
carbonic acid, (4-methoxyphenyl)methyl methyl ester
benzene, l,3-bis(l,l-dimethylethyl)-
7,9-di-tert-butyl-l-oxaspiro(4,5)deca-6,9-diene-2,8-dione
(z)-3,4,4-trimethyl-5-oxo-2-hexenoic acid
naproxen methyl ester
camphorlactone
bicyclo[4.2.0]octan-7-one
2,4-di-tert-butylphenol
cyciooctanone
methyl indol-3-yiacetate
6-methyiindan-4-oi
isobutyl 3-(perhydro-5-oxo-2-furyl)propionate
3-(5-oxotetrahydrofuran-2-yi)propanoic acid
cyciopentanone, 2-(2-methylpropylidene)-
(2-acetylphenyl)formamide
3-methyl-2-vinyimaleimide
Office of Research and Development
Center for Computational Toxicology and Exposure
# of Samples
12 3 4
0-^=[
o (]
3^>
Found in CPDat
Not Found in CPDat
10"
10"
10"
Carpet
Carpet padding
Plastic toys
Shower curtain
Vinyl upholstery
Glass cleaner
Cereal
log(jug/mL)
-------
n>EPA
United States
Environmental Protection
Agency
Access to CPDat
Broad Chemical
Categories
Reported
Chemicals in
Products
CPCat
CPCPdb
Ingredient
Lists
Chemica and Products Database
Functional
Use Data
Measured
Data
Chemical Role
in Products
Identification of
Compounds
Office of Research and Development
Center for Computational Toxicology and Exposure
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Williams et al., J. Cheminfo., 2017
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